GENERAL INFO

Title: /1Mn/E_o_h2o_iv 1Mn_H2o_O_IV-isoele
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194579
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26MnN4O2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1022.36280291 Eh

Spin

S^2

S**2 before annihilation = 3.8009

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6269 -3.4891 5.6747 7.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5373 -86.0019 -113.5724 5.4808 2.8756 14.7806

JOB |

Energies

Energy Value Units
SCF Done: -1022.36280291 Eh
Zero-point correction 0.414039 Eh
Thermal correction to Energy 0.434098 Eh
Thermal correction to Enthalpy 0.435042 Eh
Thermal correction to Gibbs Free Energy 0.367845 Eh
Sum of electronic and zero-point Energies -1021.948764 Eh
Sum of electronic and thermal Energies -1021.928705 Eh
Sum of electronic and thermal Enthalpies -1021.927761 Eh
Sum of electronic and thermal Free Energies -1021.994958 Eh

Spin

S^2

S**2 before annihilation = 3.8009

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6269 -3.4891 5.6747 7.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5373 -86.0019 -113.5725 5.4808 2.8756 14.7806

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